N,N-diethyl-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide

• ChemBase编号: 615002
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c1(c2nn3c(c2)CN(S(=O)(=O)N(CC)CC)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CCN(S(=O)(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)CC
• InChI: InChI=1S/C18H24N6O2S/c1-4-22(5-2)27(25,26)23-10-11-24-14(13-23)12-16(20-24)18-19-15-8-6-7-9-17(15)21(18)3/h6-9,12H,4-5,10-11,13H2,1-3H3
• InChIKey: QYRBJKBXWNGGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
• IUPAC传统名: N,N-diethyl-2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
• 别名: N,N-diethyl-2-(1-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4282275
• LogD (pH = 7.4): 1.438251
• Log P: 1.4383805
• 摩尔折射率: 125.8869 cm^3
• 极化性: 42.484413 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.11
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 3